Molecular orbital theory of the electronic structure of organic molecules. 40. Structures and energies of C1-C3 carbocations including effects of electron correlation

1981 ◽  
Vol 103 (19) ◽  
pp. 5649-5657 ◽  
Author(s):  
Krishnan Raghavachari ◽  
Robert A. Whiteside ◽  
John A. Pople ◽  
Paul V. R. Schleyer
Keyword(s):  
Electronic Structure ◽  
Molecular Orbital ◽  
Electron Correlation ◽  
Organic Molecules ◽  
Molecular Orbital Theory ◽  
Orbital Theory

Molecular orbital theory of the electronic structure of organic compounds. XI. Geometries and energies of C3H7+cations

1972 ◽  
Vol 94 (2) ◽  
pp. 311-321 ◽  
Author(s):  
L. Radom ◽  
J. A. Pople ◽  
V. Buss ◽  
P. v. R. Schleyer
Keyword(s):  
Electronic Structure ◽  
Organic Compounds ◽  
Molecular Orbital ◽  
Molecular Orbital Theory ◽  
Orbital Theory

Non-empirical molecular orbital theory of the electronic structure of molecular crystals

1975 ◽  
Vol 37 (1) ◽  
pp. 1-16 ◽  
Author(s):  
S�amus F. O'Shea ◽  
David P. Santry
Keyword(s):  
Electronic Structure ◽  
Molecular Orbital ◽  
Molecular Crystals ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Structure Of Molecular Crystals

Molecular orbital theory of the electronic structure of organic compounds. 28. Geometries and energies of singlet and triplet states of the C3H2 hydrocarbons

1976 ◽  
Vol 98 (15) ◽  
pp. 4378-4383 ◽  
Author(s):  
W. J. Hehre ◽  
J. A. Pople ◽  
W. A. Lathan ◽  
L. Radom ◽  
E. Wasserman ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Organic Compounds ◽  
Molecular Orbital ◽  
Triplet States ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Singlet And Triplet States

Molecular orbital theory for metal-halides complexes. the electronic structure and the spectrum of [PdCl4]2− ion

1971 ◽  
Vol 5 ◽  
pp. 305-310 ◽  
Author(s):  
E. Tondello ◽  
L Di Sipio ◽  
G De Michelis ◽  
L. Oleari
Keyword(s):  
Electronic Structure ◽  
Molecular Orbital ◽  
Molecular Orbital Theory ◽  
Metal Halides ◽  
Orbital Theory

Development of the explicitly correlated Gaussian–nuclear orbital plus molecular orbital theory: Incorporation of electron–electron correlation

2012 ◽  
Vol 533 ◽  
pp. 100-105 ◽  
Author(s):  
Hiroaki Nishizawa ◽  
Yutaka Imamura ◽  
Yasuhiro Ikabata ◽  
Hiromi Nakai
Keyword(s):  
Molecular Orbital ◽  
Electron Correlation ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Explicitly Correlated
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